136330
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.2114    1.9909    0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    0.1473   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    0.8462   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    0.9084    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    0.1676   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -1.2956    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    0.9409   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -0.2601   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147   -1.9555    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -1.5022    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    0.0120   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    1.8710   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    0.3452   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    0.8813    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    1.9604    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    0.4763    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -0.3823   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -0.2878   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387    1.1940   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -1.8861    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -3.0085    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -2.3246    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -0.9107   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    0.5834    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    0.5878   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
136330

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 0.14
2 0.14
20 0.15
21 0.15
22 0.15
3 0.06
6 -0.29
7 0.49
8 -0.12
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 4 5 hydrophobe
7 2 3 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0002148A00000002

>  <PUBCHEM_MMFF94_ENERGY>
29.6688

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16978711624981191563
15775835 57 18260546710215770671
16945 1 18411703183609079346
18185500 45 18196932163004363979
20201158 50 18409162195141958894
21040471 1 18261953080066323230
23235685 24 18409727352608135537
23236772 104 18059857229554049969
23402655 69 18192409902530336581
23419403 2 16039068313431330390
23552423 10 17898290769047440934
23559900 14 18340218462186209524
241688 4 17907855111227801571
2748010 2 18120655991874301774
5084963 1 18041849539678054043
528886 8 18336260167583795443
53812653 166 18409163324639015520
63268167 104 18338231561915170875
66348 1 18409449223484944426

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.65
1.83
0.94
0.7
0.34
-0.06
-0.42
0.44
0.3
-0.28
-0.53
-0.19
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
444.847

>  <PUBCHEM_SHAPE_VOLUME>
128.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
